[(3aS,4S,6R,11aR)-6-hydroxy-6,10-dimethyl-3-methylidene-5-(2-methylprop-2-enoyloxy)-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate

C23H28O8 — CID 171318746

IUPAC[(3aS,4S,6R,11aR)-6-hydroxy-6,10-dimethyl-3-methylidene-5-(2-methylprop-2-enoyloxy)-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1[C@@H](OC(=O)C(=C)C)[C@H]2C(=C)C(=O)O[C@@H]2CC(C)C=CC(=O)[C@]1(C)O
InChIInChI=1S/C23H28O8/c1-11(2)20(25)30-18-17-14(6)22(27)29-15(17)10-13(5)8-9-16(24)23(7,28)19(18)31-21(26)12(3)4/h8-9,13,15,17-19,28H,1,3,6,10H2,2,4-5,7H3/t13?,15-,17+,18+,19?,23+/m1/s1
InChIKeyTXWWBAZJPNQNMZ-FBULKFQJSA-N
MW432.47 g/mol
LogP1.98
Rot. Bonds4

About [(3aS,4S,6R,11aR)-6-hydroxy-6,10-dimethyl-3-methylidene-5-(2-methylprop-2-enoyloxy)-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate

[(3aS,4S,6R,11aR)-6-hydroxy-6,10-dimethyl-3-methylidene-5-(2-methylprop-2-enoyloxy)-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate (PubChem CID 171318746) has the molecular formula C23H28O8 and a molecular weight of 432.47 g/mol. Its IUPAC name is [(3aS,4S,6R,11aR)-6-hydroxy-6,10-dimethyl-3-methylidene-5-(2-methylprop-2-enoyloxy)-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(3aS,4S,6R,11aR)-6-hydroxy-6,10-dimethyl-3-methylidene-5-(2-methylprop-2-enoyloxy)-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
PubChem CID171318746
Molecular FormulaC23H28O8
Molecular Weight432.47 g/mol
Exact Mass432.18
IUPAC Name[(3aS,4S,6R,11aR)-6-hydroxy-6,10-dimethyl-3-methylidene-5-(2-methylprop-2-enoyloxy)-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1[C@@H](OC(=O)C(=C)C)[C@H]2C(=C)C(=O)O[C@@H]2CC(C)C=CC(=O)[C@]1(C)O
InChIInChI=1S/C23H28O8/c1-11(2)20(25)30-18-17-14(6)22(27)29-15(17)10-13(5)8-9-16(24)23(7,28)19(18)31-21(26)12(3)4/h8-9,13,15,17-19,28H,1,3,6,10H2,2,4-5,7H3/t13?,15-,17+,18+,19?,23+/m1/s1
InChIKeyTXWWBAZJPNQNMZ-FBULKFQJSA-N
XLogP1.98
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3aS,4S,6R,11aR)-6-hydroxy-6,10-dimethyl-3-methylidene-5-(2-methylprop-2-enoyloxy)-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate with MolForge

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Related Compounds

[(3aR,4S,5R,6R,8Z,10S,11aR)-6-hydroxy-6,10-dimethyl-3-methylidene-4-(2-methylprop-2-enoyloxy)-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-5-yl] (Z)-2-methylbut-2-enoate
CID 162958033
[(1R,3R,4S,6S,8S,9R,10S,11S)-8-hydroxy-3,8-dimethyl-12-methylidene-9-(2-methylprop-2-enoyloxy)-7,13-dioxo-5,14-dioxatricyclo[9.3.0.04,6]tetradecan-10-yl] 2-methylprop-2-enoate
CID 10182259
(5,8a-dimethyl-1-methylidene-2,8-dioxo-3a,4,5,5a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl) 2-methylprop-2-enoate
CID 74481262
[(1R,3R,4S,6S,8R,9R,10S,11R)-9-acetyloxy-8-hydroxy-3,8-dimethyl-12-methylidene-7,13-dioxo-5,14-dioxatricyclo[9.3.0.04,6]tetradecan-10-yl] 2-methylprop-2-enoate
CID 162886752
[5-acetyloxy-6-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-4-yl] 3-methylbutanoate
CID 163002993
[(2S,4R,8S,9S,10S,11R)-10-hydroxy-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] 2-methylprop-2-enoate
CID 163106796
[(3aS,4R,6S,8Z,10R,11aR)-6-acetyloxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 162973840
[(3aS,4R,6R,9S,10R,11aS)-6,9-dihydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
CID 163065822
[(3aS,4S,5S,6S,7S,10Z,11aS)-5-acetyloxy-6-hydroxy-6,7,10-trimethyl-3-methylidene-2,9-dioxo-4,5,7,11a-tetrahydro-3aH-furo[2,3-e]oxecin-4-yl] 2-methylprop-2-enoate
CID 163079294
[(3aS,4S,5R,6R,11aR)-5-acetyloxy-6-hydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbut-2-enoate
CID 162867190
(9-acetyloxy-8-hydroxy-3,8-dimethyl-12-methylidene-7,13-dioxo-5,14-dioxatricyclo[9.3.0.04,6]tetradecan-10-yl) but-2-enoate
CID 163066555
(6-hydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl) 2-methylprop-2-enoate
CID 163086151

Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,6R,11aR)-6-hydroxy-6,10-dimethyl-3-methylidene-5-(2-methylprop-2-enoyloxy)-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate?
The IUPAC name of [(3aS,4S,6R,11aR)-6-hydroxy-6,10-dimethyl-3-methylidene-5-(2-methylprop-2-enoyloxy)-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate (CID 171318746) is [(3aS,4S,6R,11aR)-6-hydroxy-6,10-dimethyl-3-methylidene-5-(2-methylprop-2-enoyloxy)-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [(3aS,4S,6R,11aR)-6-hydroxy-6,10-dimethyl-3-methylidene-5-(2-methylprop-2-enoyloxy)-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate?
The canonical SMILES for [(3aS,4S,6R,11aR)-6-hydroxy-6,10-dimethyl-3-methylidene-5-(2-methylprop-2-enoyloxy)-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1[C@@H](OC(=O)C(=C)C)[C@H]2C(=C)C(=O)O[C@@H]2CC(C)C=CC(=O)[C@]1(C)O.
What is the InChIKey of [(3aS,4S,6R,11aR)-6-hydroxy-6,10-dimethyl-3-methylidene-5-(2-methylprop-2-enoyloxy)-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate?
The InChIKey is TXWWBAZJPNQNMZ-FBULKFQJSA-N. The full InChI is InChI=1S/C23H28O8/c1-11(2)20(25)30-18-17-14(6)22(27)29-15(17)10-13(5)8-9-16(24)23(7,28)19(18)31-21(26)12(3)4/h8-9,13,15,17-19,28H,1,3,6,10H2,2,4-5,7H3/t13?,15-,17+,18+,19?,23+/m1/s1.
What are the key properties of [(3aS,4S,6R,11aR)-6-hydroxy-6,10-dimethyl-3-methylidene-5-(2-methylprop-2-enoyloxy)-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate?
[(3aS,4S,6R,11aR)-6-hydroxy-6,10-dimethyl-3-methylidene-5-(2-methylprop-2-enoyloxy)-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate has a molecular weight of 432.47 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S,6R,11aR)-6-hydroxy-6,10-dimethyl-3-methylidene-5-(2-methylprop-2-enoyloxy)-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 171318746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).